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ELECTRON TRANSPORT AND ION DIFFUSIVITY THROUGH THE SOLID ELECTROLYTE INTERPHASE IN LITHIUM ION BATTERIES WITH SILICON ANODES A Dissertation by LAURA ELENA BENITEZ Submitted to the Office of Graduate and Professional Studies of Texas A&M University in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY Chair of Committee, Jorge M. Seminario Committee Members, Jun Zou Perla B. Balbuena Jose Silva-Martinez Head of Department, Miroslav M. Begovic August 2017 Major Subject: Electrical Engineering Copyright 2017 Laura Elena Benitez ABSTRACT Lithium-ion batteries (LIB) are the best option among batteries for portable electronic, power tools, and electric vehicles due to their higher energy storage, higher power, and lighter weight than other battery technologies such as Ni-based or lead acid. However, Li-ion batteries still face challenges such as safety, life, performance, and cost. One way to contribute to the solutions of these challenges and, consequently, improve the performance of Li-ion cells is to develop and design more stable passivation films at the electrode-electrolyte interface. Therefore, having a better understanding of the molecular processes that lead to the nucleation, growth, structure and morphology, as well as the electron and ion transport properties of the solid electrolyte interphase (SEI) is highly important for the development of new or improved lithium-ion batteries. In this work, computational methods, which allow studying phenomena not easily observable with experimental techniques, are used to study the electron transfer characteristics and the lithium ion diffusivity of the materials found in the SEI film formed in LIB with silicon anodes. First, ab initio computational methods are used to study the electron transfer through selected finite models of SEI films formed at the anode-electrolyte interface. A combined ab initio density functional theory (DFT) and Green’s functions approach, as implemented in the Generalized Electron Nano-Interface Program (GENIP), is used to calculate the current-voltage characteristics of selected SEI configurations. The models studied consist of a LixSiy cluster, a SEI product (LiF, Li2O or Li2CO3), and an ii electrolyte component, ethylene carbonate (EC). Various parameters are considered in the investigation including: various lithiated states for the anode; several thicknesses and configurations for the SEI layer; and the presence of surface oxides (SiO2 and Li2Si2O5). The trend of conductance is found to be Li2O > SiO2 > LiF > Li2CO3 > Li2Si2O5, at the same applied voltage and anode configuration. Then, lithium-ion diffusion is studied in the main components of the SEI layer using classical molecular dynamics (MD) simulations in order to provide insights and to calculate the diffusion coefficients of Li-ions at temperatures in the range of 250 K to 400 K. The compounds studied are lithium fluoride (LiF), lithium oxide (Li2O) and lithium carbonate (Li2CO3). A slight increase in the diffusivity as the temperature increases is found and since diffusion is noticeable at high temperatures, Li-ion diffusion in the range of 1300 to 1800 K is also studied and the diffusion mechanisms involved in each SEI compound are analyzed. The mechanisms of Li-ion diffusion observed include vacancy assisted and knock-off diffusion in LiF, direct exchange in Li2O, and vacancy and knock-off in Li2CO3. Moreover, the effect that an applied an electric field has in the diffusion of Li-ions at room temperature is also evaluated. The long-term goal is to eventually have more control over interface parameters such as composition, structure, porosity and thickness, and thus accurately design SEI films and therefore better Li-ion batteries. This work is a step towards this ultimate goal. iii DEDICATION To my loving husband Rogelio for his constant support and encouragement over the years, and for keeping me going when I wanted to give up. To my wonderful son Rogelio Rene, who always had a smile and patiently waited when mommy was busy. iv ACKNOWLEDGMENTS First, and foremost I would like to thank God, because without him, none of my plans would have been possible. I would like to express my most sincere gratitude to my advisor, Dr. Jorge Seminario, for his continuous support of my studies and research, for his patience and, enthusiasm, for sharing all his knowledge and for guiding me while also giving me the room to work in my own way. I would also like to extend my gratitude to Dr. Perla Balbuena for her encouragement and advice throughout the course of this research. Thanks to the rest of my committee members, Dr. Zou and Dr. Silva-Martinez for their insightful comments and questions, as well as for the time dedicated to this dissertation. I want to thank the various members of the Molecular- and Nano- Technology Group with whom I had the opportunity to work and spend time. Thanks to Paola and Dahiyana for showing me how to perform DFT calculations and how to use GENIP. I am extremely grateful for Karim’s, Naren’s and Victor’s assistance in finding the appropriate force fields used in the MD simulations. Thank you for all your help, for all the stimulating discussions, as well as for all the fun we had during our time at Texas A&M. Special thanks to my officemate Naren, who as a good friend was always willing to help and give his best suggestions. I greatly benefited from his profound scientific understanding and his ability to put complex ideas into simple terms. v I want to briefly thank Ilse and Coco for their friendship, for bringing joy to my life when I needed it the most. I am also grateful for the financial support from the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 7060634, and Contract No. DE-EE0007766 under the Advanced Battery Materials Research (BMR) Program. I would like to acknowledge the support of the Texas A&M Supercomputer Facility and the Texas Advanced Computing Center. I want to express my deepest gratitude to my family who has always supported me. Thanks to my parents, Laura and Francisco Espinoza, as well as my in-laws, Minerva and Rogelio Benitez, for enthusiastically and patiently taking care of Rogelito and cooking meals when I needed to work on my research and write this dissertation. Thanks also to the rest of my family: my sister Nora Espinoza; my brother Paco and his family, Paquito and Yuridia Espinoza; my sister-in-law, nephew and niece, Madelin, Leonardo and Aranza Gonzalez; and the rest of my extended family aunts, uncles and cousins for all the prayers. Last but not least, thanks to my husband Rogelio for his patience and love, for the financial support all through my studies, for his encouragement every day and when I wanted to give up, for being a great example to follow, and for being a great dad. Thank you for everything! vi CONTRIBUTORS AND FUNDING SOURCES Contributors This work was supervised by a dissertation committee consisting of Professors Jorge M. Seminario, Jun Zou and Jose Silva-Martinez from the Department of Electrical and Computer Engineering and Professor Perla B. Balbuena from the Department of Chemical Engineering. All work for the dissertation was completed by the student, under advisement of Professor Jorge M. Seminario from the Department of Electrical and Computer Engineering. Funding Sources This work was made possible in part by the support of the Texas A&M Supercomputer Facility and the Texas Advanced Computing Center. This work was made possible by financial support from the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 7060634, and Contract No. DE-EE0007766 under the Advanced Battery Materials Research (BMR) Program. Its contents are solely the responsibility of the authors and do not necessarily represent the official views of the Office of Vehicle Technologies of the U.S. Department of Energy. vii NOMENCLATURE EC Ethylene Carbonate DFT Density Functional Theory DOS Density of States GENIP Generalized Electron Nano-Interface Program HOMO Highest Occupied Molecular Orbital I-V Current-Voltage LIB Lithium-Ion Battery LJ Lennard-Jones LUMO Lowest Unoccupied Molecular Orbital MD Molecular Dynamics MO Molecular Orbital MSD Mean Square Displacement GF Green Function SEI Solid Electrolyte Interphase viii TABLE OF CONTENTS Page ABSTRACT .......................................................................................................................ii DEDICATION .................................................................................................................. iv ACKNOWLEDGMENTS .................................................................................................. v CONTRIBUTORS AND FUNDING SOURCES ............................................................vii NOMENCLATURE ....................................................................................................... viii TABLE OF CONTENTS .................................................................................................. ix LIST OF FIGURES ........................................................................................................... xi LIST OF TABLES .......................................................................................................... xiv 1. INTRODUCTION .........................................................................................................
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